Ab initio computation of force constants. The second and third period hydrides

1975 ◽  
Vol 63 (8) ◽  
pp. 3632-3638 ◽  
Author(s):  
H. Bernhard Schlegel ◽  
Saul Wolfe ◽  
Fernando Bernardi
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Ab Initio Computation

Ab initio computation of force constants

1976 ◽  
Vol 35 (1) ◽  
pp. 149-153 ◽  
Author(s):  
Fernando Bernardi ◽  
H.Bernhard Schlegel ◽  
Saul Wolfe
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Ab Initio Computation

Ab initio computation of force constants

1978 ◽  
Vol 48 (2) ◽  
pp. 243-248 ◽  
Author(s):  
Fernando Bernardi ◽  
H.Bernhard Schlegel ◽  
Glauco Tonachini
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Ab Initio Computation

Ab initio computation of interband contribution to the optical conductivity of YBa2Cu3O7−x

1988 ◽  
Vol 153-155 ◽  
pp. 1239-1240
Author(s):  
S.T. Chui ◽  
Robert V. Kasowski ◽  
William Y. Hsu
Keyword(s):  
Ab Initio ◽  
Optical Conductivity ◽  
Ab Initio Computation

Ab Initio Computation of Thermochemistry and Kinetics in the Oxidation of Gas Phase Silicon Species

1992 ◽  
Vol 282 ◽  
Author(s):  
Michael R. Zachariah ◽  
Wing Tsang
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Reaction Rate ◽  
Rate Theory ◽  
Molecular Orbital Calculations ◽  
Activation Energy Barrier ◽  
Ab Initio Computation ◽  
Oxygen Donor ◽  
Reaction Rate Theory

ABSTRACTAb initio molecular orbital calculations coupled to RRKM reaction rate theory have been conducted on some important reactions involved in the oxidation of silane in a high-temperature/high H2O environment. The results indicate thatH2O acts as an oxygen donor to SiH2 to form H3SiOH or SiH2O. Subsequent reactions involve the formation of (HSiOOH, H2Si(OH)2,:Si(OH)2 or SiO). In turn SiO polymerizes into planar rings, without an activation energy barrier. A list of calculated thermochemical data are also presented for a number of equilibrium species.

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